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GuttiferoneV
- Family: Plantae - Clusiaceae
- Kingdom: Plantae
- Class: Monoterpenoid
| Canonical Smiles | CC(=CCC12C(=O)C(=C3C(C1=O)(CC(C(O3)(C)C)CC=C(C)C)C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C |
|---|---|
| InChI | InChI=1S/C43H58O6/c1-26(2)13-12-21-41(11)32(18-15-28(5)6)25-42-24-31(17-14-27(3)4)40(9,10)49-38(42)35(36(46)30-16-19-33(44)34(45)23-30)37(47)43(41,39(42)48)22-20-29(7)8/h13-16,19-20,23,31-32,44-45H,12,17-18,21-22,24-25H2,1-11H3/t31?,32-,41+,42?,43?/m0/s1 |
| InChIKey | FTXSWQQXZRFLOA-NEGIXXIISA-N |
| Formula | C43H58O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 670.93 |
| Rotatable Bonds | 11 |
| TPSA | 100.9 |
| LogP | 10.32 |
| Number Rings | 4 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.56 |
| Exact Mass | 670.42 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Symphonia globulifera | Clusiaceae | Plantae | 156483 |
Showing of synonyms
GuttiferoneV
No compound-protein relationship available.
SMILES: C1CCC(C2=O)C(=O)C(=C(C123)OCCC3)C(=O)c4ccccc4
Level: 1
Mol. Weight: 670.93 g/mol
SMILES: C1CCC(C2=O)C(=O)C=C(C123)OCCC3
Level: 0
Mol. Weight: 670.93 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 670.93 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 48.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.48
- Plasma Protein Binding
- 94.51
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 5.91
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.14
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.18
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.56
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -90962.96
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 3.07
- Fathead Minnow
- 132.01
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 6436.05
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 6.27
- Log(P)
- 11.16
- Log S
- -7.64
- Log(Vapor Pressure)
- -230.34
- Melting Point
- 195.68
- pKa Acid
- 7.01
- pKa Basic
- 2.09
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.9048 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8229 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8077 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8059 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7853 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 3 | 0.7550 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7545 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7167 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7125 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7099 |
| Acetylcholinesterase | P04058 | ACES_TETCF | Tetronarce californica | 3 | 0.7026 |